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ScBe5Pt6

Alexandria ALEX

Alex-ID: agm006136307 · Space group: Cmmm (#65)

Basic Information

Formula
ScBe5Pt6
Alex-ID
agm006136307
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
153.36
ų
Cell a
3.9642
Å
Cell b
6.4838
Å
Cell c
6.2839
Å
α angle
90.00
°
β angle
108.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScBe5Pt6
Sc
1.00 · 8.3%
Be
5.00 · 41.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.7518
eV/atom
Corrected total energy
-70.5124
eV
Raw total energy
-70.5124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

Sc3Be2Pt5 BePt

Computed at

2023-08-19 05:33:38.327561

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136307).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006136307
data_agm006136307
_cell_length_a     3.96423
_cell_length_b     6.48378
_cell_length_c     6.28393
_cell_angle_alpha  89.99997
_cell_angle_beta   108.28308
_cell_angle_gamma  89.99988
_cell_volume       153.36337
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.66372 0.50000 0.32582 1.00000
  Be2 Be 0.31925 1.00000 0.63720 1.00000
  Be3 Be 0.00000 0.50000 0.00000 1.00000
  Be4 Be 0.68075 0.00000 0.36280 1.00000
  Be5 Be 0.33628 0.50000 0.67418 1.00000
  Pt1 Pt 0.82917 0.73062 0.65862 1.00000
  Pt2 Pt 0.82918 0.26938 0.65863 1.00000
  Pt3 Pt 0.50000 0.27857 0.00000 1.00000
  Pt4 Pt 0.50000 0.72143 1.00000 1.00000
  Pt5 Pt 0.17082 0.73062 0.34137 1.00000
  Pt6 Pt 0.17083 0.26938 0.34138 1.00000
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